Basic information
- Standard SMILES
CC(C)(C)OC(=O)NC1CCC(Nc2nc(N3CCc4cc(NC(=O)Cc5cccs5)ccc43)c3ncn(C(=O)OC(C)(C)C)c3n2)CC1- InChIKey
CHOYQDYOTOTYIU-UHFFFAOYSA-N- Molecular formula
- C35H44N8O5S
- Average molar mass
- 688.8 g/mol
- Monoisotopic mass
- 688.31553771
Names & identifiers
- Preferred name
- 1,1-dimethylethyl trans-6-[2,3-dihydro-5-[(2-thienylacetyl)amino]-1H-indol-1-yl]-2-[[4-[[(1,1-dimethylethoxy)carbonyl]amino]cyclohexyl]amino]-9H-purine-9-carboxylate
- IUPAC
- tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-[5-[(2-thiophen-2-ylacetyl)amino]-2,3-dihydroindol-1-yl]purine-9-carboxylate
Names & synonyms
SCHEMBL4112749SCHEMBL4112751CHOYQDYOTOTYIU-YHBQERECSA-N1,1-dimethylethyl trans-6-[2,3-dihydro-5-[(2-thienylacetyl)amino]-1H-indol-1-yl]-2-[[4-[[(1,1-dimethylethoxy)carbonyl]amino]cyclohexyl]amino]-9H-purine-9-carboxylate
Database identifiers
- PubChem CID
- 68917018
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 181 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 11
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,170
Related reactions
1 records
Compound notes
Loading…